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Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

Chemical reviews, 2015-06, Vol.115 (12), p.6051-6111

2015

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Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

Nature (London), 2015-03, Vol.519 (7543), p.303-308

2015

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Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

Journal of the American Chemical Society, 2015-06, Vol.137 (23), p.7391-7396

2015

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Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

ACS catalysis, 2016-01, Vol.6 (1), p.235-247

2016

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Performance of Density Functional Theory for Predicting Methane-to-Methanol Conversion by a Tri-Copper Complex

Journal of physical chemistry. C, 2018-01, Vol.122 (2), p.1024-1036

2018

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Harnessing redox activity for the formation of uranium tris(imido) compounds

Nature chemistry, 2014-10, Vol.6 (10), p.919-926

2014

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Strongly coupled binuclear uranium–oxo complexes from uranyl oxo rearrangement and reductive silylation

Nature chemistry, 2012-02, Vol.4 (3), p.221-227

2012

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Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer

Journal of the American Chemical Society, 2015-04, Vol.137 (14), p.4690-4700

2015

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Preferential Location of Germanium in the UTL and IPC-2a Zeolites

Journal of physical chemistry. C, 2014-11, Vol.118 (46), p.26939-26946

2014

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Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12256-12267

2013

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Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting

Chemphyschem, 2023-12, Vol.24 (23), p.e202300556-n/a

2023

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Copper-Oxo Active Sites for Methane C–H Activation in Zeolites: Molecular Understanding of Impact of Methane Hydroxylation on UV–Vis Spectra

Inorganic chemistry, 2021-06, Vol.60 (12), p.8489-8499

2021

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Cover Feature: Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting (ChemPhysChem 23/2023)

Chemphyschem, 2023-12, Vol.24 (23), p.n/a

2023

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Time-Dependent Density Functional Theory Study of Copper(II) Oxo Active Sites for Methane-to-Methanol Conversion in Zeolites

Inorganic chemistry, 2021-01, Vol.60 (2), p.1149-1159

2021

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Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (33), p.21448-21457

2015

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Methane Over‐Oxidation by Extra‐Framework Copper‐Oxo Active Sites of Copper‐Exchanged Zeolites: Crucial Role of Traps for the Separated Methyl Group

Chemphyschem, 2021-06, Vol.22 (11), p.1101-1109

2021

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Building on the strengths of a double-hybrid density functional for excitation energies and inverted singlet-triplet energy gaps

The Journal of chemical physics, 2023-01, Vol.158 (2), p.024116-024116

2023

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DFT Analysis of Methane C−H Activation and Over‐Oxidation by [Cu2O]2+ and [Cu2O2]2+ Sites in Zeolite Mordenite: Intra‐ versus Inter‐site Over‐Oxidation

Chemphyschem, 2021-12, Vol.22 (24), p.2517-2525

2021

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Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes

Organometallics, 2013-10, Vol.32 (20), p.6012-6021

2013

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Heterometallic [Cu-O-M] active sites for methane C-H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites

Catalysis science & technology, 2021-08, Vol.11 (16), p.5671-5683

2021

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Theoretical exploration of uranyl complexes of a designed polypyrrolic macrocycle: structure/property effects of hinge size on Pacman-shaped complexes

Dalton transactions : an international journal of inorganic chemistry, 2012-08, Vol.41 (29), p.8878-8885

2012

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Copper-Oxo Active Sites in the 8MR of Zeolite Mordenite: DFT Investigation of the Impact of Acid Sites on Methanol Yield and Selectivity

Journal of physical chemistry. C, 2021-04, Vol.125 (12), p.6684-6693

2021

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Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.616-626

2017

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Heterometallic [Cu–O–M] 2+ active sites for methane C–H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites

Catalysis science & technology, 2021-08, Vol.11 (16), p.5671-5683

2021

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Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π‑Conjugated Molecular Wires

Journal of the American Chemical Society, 2015-12, Vol.137 (50), p.15732-15741

2015

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Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

Performance of Density Functional Theory for Predicting Methane-to-Methanol Conversion by a Tri-Copper Complex

Harnessing redox activity for the formation of uranium tris(imido) compounds

Strongly coupled binuclear uranium–oxo complexes from uranyl oxo rearrangement and reductive silylation

Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer

Preferential Location of Germanium in the UTL and IPC-2a Zeolites

Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations

Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting

Copper-Oxo Active Sites for Methane C–H Activation in Zeolites: Molecular Understanding of Impact of Methane Hydroxylation on UV–Vis Spectra

Cover Feature: Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting (ChemPhysChem 23/2023)

Time-Dependent Density Functional Theory Study of Copper(II) Oxo Active Sites for Methane-to-Methanol Conversion in Zeolites

Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy

Methane Over‐Oxidation by Extra‐Framework Copper‐Oxo Active Sites of Copper‐Exchanged Zeolites: Crucial Role of Traps for the Separated Methyl Group

Building on the strengths of a double-hybrid density functional for excitation energies and inverted singlet-triplet energy gaps

DFT Analysis of Methane C−H Activation and Over‐Oxidation by [Cu2O]2+ and [Cu2O2]2+ Sites in Zeolite Mordenite: Intra‐ versus Inter‐site Over‐Oxidation

Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes

Heterometallic [Cu-O-M] active sites for methane C-H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites

Theoretical exploration of uranyl complexes of a designed polypyrrolic macrocycle: structure/property effects of hinge size on Pacman-shaped complexes

Copper-Oxo Active Sites in the 8MR of Zeolite Mordenite: DFT Investigation of the Impact of Acid Sites on Methanol Yield and Selectivity

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

Heterometallic [Cu–O–M] 2+ active sites for methane C–H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites

Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π‑Conjugated Molecular Wires

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